MMsINC Database Search


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MMsINC code: MMs03077512

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1CC(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0512 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.86904	SlogP: 2.4567	Reactive groups: 0

Topological Properties
Globularity: 0.160563	Sterimol/B1: 3.33413	Sterimol/B2: 3.69485	Sterimol/B3: 4.08434
Sterimol/B4: 5.17457	Sterimol/L: 13.0242

Surface and Volume Properties
Accessible surface: 448.786	Positive charged surface: 266.839	Negative charged surface: 181.946	Volume: 232.875
Hydrophobic surface: 305.196	Hydrophilic surface: 143.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.